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Li‐decorated Al2C monolayer as a potential template for hydrogen storage: A first‐principles perspective
Wiley | 2021|Keywords: first‐principles study -
A DFT study of defects in SnO monolayer and their interaction with O2 molecule
Elsevier | 2020|Keywords: First principles study -
First‐Principles Study of the Electronic Structure and Magnetic Properties of NaxSr1−xFeO2
Wiley | 2023|Keywords: first-principles study -
Adsorption of O3, SO3 and CH2O on two dimensional SnS monolayer: A first principles study
Elsevier | 2019|Keywords: First principles study -
The influence of S vacancy on the adsorption of toxic gas molecules on SnS monolayer: A DFT study
Elsevier | 2020|Keywords: First principles study -
Investigation on the structural, elastic, electronic, and magnetic properties of half-metallic $$\hbox {Co}_{2}\hbox {MnSi}$$ and CoMnIrSi via first-principles calculations
Online Contents | 2018|Keywords: First-principles study -
Direct Z-scheme arsenene/HfS2 van der Waals heterojunction for overall photocatalytic water splitting: First-principles study
Elsevier | 2021|Keywords: First-principles study -
Structures and mechanical properties of Fe- and Cr-incorporated β-Si5AlON7: First-principles study
Elsevier | 2016|Keywords: First-principles study -
Effect of curvature on structures and vibrations of zigzag carbon nanotubes: A first-principles study
Online Contents | 2008|Keywords: first-principles study -
A First-Principles Study of the Thermodynamic Properties of GaAs under Intense Electronic Excitation
Online Contents | 2018|Keywords: First-principles study -
Investigation of the electronic structure of two-dimensional GaN/Zr2CO2 hetero-junction: Type-II band alignment with tunable bandgap
Elsevier | 2020|Keywords: A first-principles study -
Pressure induced electronic and optical responses of vacancy-ordered double perovskites Cs2BX6 (B = Zr, Pd, Sn; X = Cl, Br, I)
IOP Institute of Physics | 2023|Keywords: first principles study -
A First-Principles Study of Enhanced Ferromagnetism in a Two-Dimensional Cr-Doped InS Monolayer
Online Contents | 2022|Keywords: first-principles study -
Design molecular rectifier and photodetector with all-boron fullerene
Elsevier | 2015|Keywords: E. First-principles study -
Adsorption of Na on intrinsic, B-doped, N-doped and vacancy graphenes: A first-principles study
Elsevier | 2013|Keywords: First-principles study -
Metallization and superconductivity in Ca-intercalated bilayer MoS2
Elsevier | 2017|Keywords: First-principles study -
First-principles study of superior hydrogen storage performance of Li-decorated Be2N6 monolayer
Elsevier | 2020|Keywords: First-principles study -
First-principles study of noble gas stability in ThO2
Elsevier | 2017|Keywords: First-principles study -
Two-dimensional SiS as a potential anode material for lithium-based batteries: A first-principles study
Elsevier | 2016|Keywords: First-principles study -
First-principles study of carbon atoms adsorbed on MgO(100) related to graphene growth
Elsevier | 2012|Keywords: First-principles study
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